Structure of PDB 3g5n Chain B Binding Site BS02

Receptor Information
>3g5n Chain B (length=451) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVV
LCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRF
SLATMRDKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICS
IVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFSGFLKYFPGTH
RQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEHHQNLILT
VLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALD
DRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGYVIPKNTEVFPV
LSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFSLGKRICLGEGI
ARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGVGNVPPSYQIRFLAR
H
Ligand information
Ligand IDPB2
InChIInChI=1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2
InChIKeyDLYMRVCQTVOYEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)Cn3ccnc3
ACDLabs 10.04n1ccn(c1)Cc3ccc(c2ccccc2)cc3
CACTVS 3.341C(n1ccnc1)c2ccc(cc2)c3ccccc3
FormulaC16 H14 N2
Name1-(biphenyl-4-ylmethyl)-1H-imidazole
ChEMBLCHEMBL1235146
DrugBankDB08369
ZINCZINC000053683112
PDB chain3g5n Chain B Residue 496 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g5n Crystal structures of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole: ligand-induced structural response through alpha-helical repositioning.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L43 L51 L70 F389 V477
Binding residue
(residue number reindexed from 1)		L16 L24 L43 F348 V436
Annotation score1
Binding affinityMOAD: ic50=0.035uM
Enzymatic activity
Catalytic site (original residue number in PDB) T302 F429 C436
Catalytic site (residue number reindexed from 1) T261 F388 C395
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008392 arachidonate epoxygenase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0070330 aromatase activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0019373 epoxygenase P450 pathway
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3g5n, PDBe:3g5n, PDBj:3g5n
PDBsum3g5n
PubMed19397311
UniProtP00178|CP2B4_RABIT Cytochrome P450 2B4 (Gene Name=CYP2B4)

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